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QuantumATK => General Questions and Answers => Topic started by: jlmwilliam on April 1, 2016, 06:50

Title: Zig-zag graphene nanoribbon bandgap
Post by: jlmwilliam on April 1, 2016, 06:50

Dear Quantumwise staff

In recent research, it appears the zigzag graphene nanoribbon has a band gap.
How can I correctly reproduce the result?

Title: Re: Zig-zag graphene nanoribbon bandgap
Post by: Jess Wellendorff on April 1, 2016, 08:41

You should investigate GNR band structure:
1) In Builder, the nanoribbon plugin to build a GNR.
2) In Scripter, set up a Calculator (DFT or semi-empirical), and also add Bandstructure analysis.
4) Run the calcualtion, e.g. using Job Manager.
5) On LabFloor, select the Bandstructure item and visualize it using Bandstructure Analyzer.

Title: Re: Zig-zag graphene nanoribbon bandgap
Post by: Ulrik G. Vej-Hansen on April 1, 2016, 09:03

You may also consult some tutorials about graphene in general and graphene nanoribbons, where the latter specifically deals with the bandstructure of GNRs:

http://docs.quantumwise.com/tutorials/exploring_graphene.html

http://docs.quantumwise.com/tutorials/spin_bloch_gnr.html